keywords DIRECTIONS EQUILIBRIUM FLUID INTERFACE LENNARD-JONES CRYSTAL Lennard-Jones potential MOLECULAR-DYNAMICS Materials Science Materials Science, Multidisciplinary Monte Carlo methods Physical Sciences Physics Physics, Applied Physics, Condensed Matter SOLID-LIQUID INTERFACES SOLIDIFICATION STRUCTURAL MODEL SURFACE SYSTEMS Science & Technology Technology adsorption crystal orientation entropy fluctuations free energy interface phenomena liquid theory melting point molecular dynamics method phase diagrams surface energy